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Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal
Zhao, Bin1; Sun, Zhigang2,3; Guo, Hua1
刊名JOURNAL OF CHEMICAL PHYSICS
2015-06-28
DOI10.1063/1.4922650
142期:24
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]POTENTIAL-ENERGY SURFACES ; BIMOLECULAR REACTIONS ; MODE SPECIFICITY ; CHLORINE ATOMS ; RATE CONSTANTS ; QUANTUM ; HCL ; OH ; DISTRIBUTIONS ; SELECTIVITY
英文摘要Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O -> HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O -> H-2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal. (C) 2015 AIP Publishing LLC.
语种英语
WOS记录号WOS:000357615100002
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被引频次:25[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146394
专题中国科学院大连化学物理研究所
作者单位1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Zhao, Bin,Sun, Zhigang,Guo, Hua. Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(24).
APA Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2015).Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.JOURNAL OF CHEMICAL PHYSICS,142(24).
MLA Zhao, Bin,et al."Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal".JOURNAL OF CHEMICAL PHYSICS 142.24(2015).
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